REMARK Name = BDB034638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.061 0.306 1.109 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -0.660 -0.329 0.024 0.00 0.00 +0.167 A ATOM 3 F LIG 1 0.018 -1.226 -0.706 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.978 -0.044 -0.329 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -2.740 0.874 0.407 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.134 1.487 1.534 0.00 0.00 +0.061 A ATOM 7 C LIG 1 -0.800 1.204 1.876 0.00 0.00 +0.064 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -2.899 2.472 2.348 0.00 0.00 +0.243 C ATOM 9 O LIG 1 -3.786 3.159 1.855 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -2.596 2.562 3.679 0.00 0.00 -0.325 N ATOM 11 H LIG 1 -2.089 1.838 4.168 0.00 0.00 +0.145 HD ATOM 12 H LIG 1 -3.213 3.144 4.234 0.00 0.00 +0.145 HD ENDBRANCH 6 8 BRANCH 5 13 ATOM 13 N LIG 1 -4.086 1.142 0.082 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -4.406 2.063 0.415 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 -5.081 0.430 -0.611 0.00 0.00 +0.067 A ATOM 16 C LIG 1 -6.136 1.139 -1.210 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -6.189 2.474 -1.080 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -7.136 0.505 -1.944 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -7.092 -0.876 -2.091 0.00 0.00 +0.016 A ATOM 20 I LIG 1 -8.571 -1.849 -3.179 0.00 0.00 -0.044 I ATOM 21 C LIG 1 -6.061 -1.612 -1.508 0.00 0.00 +0.016 A ATOM 22 C LIG 1 -5.061 -0.959 -0.775 0.00 0.00 +0.027 A ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 O LIG 1 1.227 0.054 1.521 0.00 0.00 -0.450 OA BRANCH 23 27 ATOM 24 C LIG 1 4.146 -0.956 -0.383 0.00 0.00 +0.178 A ATOM 25 C LIG 1 3.129 -0.975 0.562 0.00 0.00 +0.206 A ATOM 26 F LIG 1 3.030 -1.987 1.438 0.00 0.00 -0.198 F ATOM 27 C LIG 1 2.212 0.066 0.562 0.00 0.00 +0.168 A ATOM 28 C LIG 1 2.363 1.111 -0.349 0.00 0.00 +0.069 A ATOM 29 C LIG 1 3.416 1.041 -1.249 0.00 0.00 +0.117 A ATOM 30 N LIG 1 4.313 0.029 -1.288 0.00 0.00 -0.236 NA BRANCH 24 31 ATOM 31 N LIG 1 5.147 -1.968 -0.401 0.00 0.00 -0.187 N ATOM 32 H LIG 1 4.757 -2.856 -0.078 0.00 0.00 +0.176 HD BRANCH 31 33 ATOM 33 S LIG 1 6.441 -1.658 0.620 0.00 0.00 +0.110 S ATOM 34 O LIG 1 6.865 -2.955 1.093 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 6.138 -0.580 1.527 0.00 0.00 -0.138 OA BRANCH 33 37 ATOM 36 C LIG 1 7.437 0.100 -1.169 0.00 0.00 +0.129 C ATOM 37 N LIG 1 7.600 -1.168 -0.468 0.00 0.00 -0.180 NA ATOM 38 H LIG 1 7.951 -1.944 -1.025 0.00 0.00 +0.149 HD ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 8